[gmx-users] md-error

Dinesh Pinisetty dpinis1 at lsu.edu
Sun Sep 26 03:26:55 CEST 2004

Hello everybody,
       When I started of MD simulation of DPPC bilayer(96 molecules on each
monolayer) and water on either side of the monolayer for 4ns i.e. 2000000
steps. It did run till step 166600 and then shows error as Segmentation
fault and stopped.The Warnings are as follows:

Warning: 1-4 interactions between 6501 and 6506 at distance larger than 2nm
turn on -debug for more information

Step 166599  Warning: pressure scaling more than 1%, mu: 1.01263   1.01263

Step 166600  Warning: pressure scaling more than 1%, mu: 1.07707 1.07707
Wrote pdb files with previous and current coordinates
Segmentation fault

This is the error it has shown.What might be the mistake and how to sort it
 I have viewed the .xtc file till step 166600 it was fine,but unfortunately
it crashed.If I sort the mistake by anyones suggestion can I continue from
the point it had crashed,if so how to do it.
Any suggestions would be greatly helpful to me.
By the way my .mdp file is attached to this mail.Please check this out once
so that mistake can be identified by any of you.
I hopw you will do the needful.
Thanking you,
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